Review

iq.unesp.br/ecletica

| Vol. 45 | n. 3 | 2020 |

A comprehensive review of database resources in chemistry

Syed Sauban Ghani1+
1. Jubail Industrial College, General Studies Department, Jubail, Saudi Arabia

+
Corresponding author: Syed Sauban Ghani, Phone: +96658392-0235, Email address: Syed_SG@jic.edu.sa

ARTICLE INFO Keywords:

Article history: 1. database

Received: December 11, 2019 2. scopus
Accepted: May 8, 2020 3. google scholar
Published: July 1, 2020 4. citation

ABSTRACT: As scientific community worldwide is

publishing a huge number of research articles in
various fields; it is necessary to distinguish between
databases that are efficient and objective for
literature searches. This review offers information on
the important points of the database. None of the
databases are complete and perfect, but they
complement each other. If a library can only afford
one, choice must be based on the priorities of
institutional needs. The benefits that databases can
provide in the preparation of the literature review for developing future studies and dissemination of research are discussed. This
paper provides an overview of the most frequently used free chemistry databases such as PubChem, Crystallography Open
Database, PubMed, ZINC, ChemSpider, and Google Scholar. It also gives a brief description of three major commercial
databases such as Scopus, Web of Science, and SciFinder. Thus, substance and citation databases that covers almost all areas of
chemistry, has become an invaluable tool in bibliometric analysis.

1. Introduction meaningful. Chemical databases have now

The amount of information available today is
growing at an exponential rate and the ability to
search for the necessary information is one of the
basic needs of knowledge. The abundance of
technological and Internet resources can both
simplify and complicate a researcher's world.
Chemistry is an interdisciplinary subject upon
which the other scientific disciplines are
dependent to a certain extent. This vast
information data must be systematically organized
by the experts in the field. A database is an
organized collection of data in any field1. In
addition to the basic search techniques that are
used today in almost everyday life, such as
searching by keyword search engines, there are
some areas of chemistry that are not so simple or
become a powerful tool in drug discovery.
Database searches based on potential
requirements for biological activity identifies
compounds that are suitable for detailed analysis
or indicate novel ways to achieve the desired
activity2. Accessing chemical information that are
stored in different kinds of databases by utilizing
the means of computer are gradually becoming
more significant. The dimension of all databases
either in terms of the structures or that of the
reactions are growing tremendously each year3.
The proficiency of search algorithms executed
within these databases are very crucial. Therefore,
the computer supported databases are becoming
useful tools for several research laboratories in
industry as well as in academia.

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It is must to have a better understanding of
how the data is organized and interconnected for
the effective search in any database. The
databases are broadly distributed in two major
group’s viz. full-text and the structures, based on
the category of data contained4. A full-text
database is generally a set of documents in which
indexes are created to facilitate their fast search.
This type of database is commonly run by
publishers of magazines and books, patent offices
for patents or academic institutions. The largest
database of this type on this globe is definitely
operated by Google, in which documents and
other accessible files are uploaded on the internet
in the form of websites5. On the other hand,
structured databases normally include a set of
tables that contain records or rows, all of which
have the same structure well defined by a set of
fields or columns6. Each record is always assigned
a unique "ID" or "Number" called as identifier or
the primary keys, which are easily referenced. The
Chemical Abstracts Service Registry Number
(CAS RN) is an example of the primary key for
the structure in the REGISTRY database7.
Structured databases are generally classified into
two large groups in terms of its contents as
bibliographic and factographic. The bibliographic
databases usually do not have the full text of a
document, however it records information about a
single publication, patents, and similar
documents8. Typical fields in bibliographic
records are - author, article title, journal name,
volume, issue, year of publishing, pages, etc. The
Digital Object Identifier (DOI) is a comparatively
new parameter, which describes the distinctive
placement of a document on the Web9. The
bibliographic databases are secondary sources that
interpret, analyze, and summarize, the primary
source information to increase usability and speed
of delivery, such as an online encyclopedia.
Moreover, factographic databases consist of
specific information extracted from primary
documents, particularly in the area of chemistry
that have details about chemical reactions and
chemical compounds such as toxicological,
spectral, physical, or chemical characterization10.
It is must for the databases to allow the user to
search for records by all field values as well as to
create search queries for logical operators in order
to be regarded as an ideal database system.
Additionally, the thorough knowledge of the
database structure, the syntax of the search
language, and specific IT skills are the
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prerequisite for this search method. The method
that is frequently adopted by the database creators
is the inclusion of the “forms” which is already
having names of the usual fields such as
"bibliographic data" or "physical parameters" to
give a user-friendly interface.
Search by chemical identifier is probably the
simplest search by keyword, with the difference
that chemical identifiers are a little more difficult
to define. However, the free programs available to
us can generate these identifiers if we are able to
enter the structure of the compound (e.g. Chem-
Sketch or Marvin- Sketch)11. The most common
search for information on chemical compounds or
their chemical products is the search for structures
or substructures. Less common were also searched
in structured databases under chemical, physical,
or biological properties of the chemical
compounds. There are many considerations that
are involved in the construction and searching of
chemical databases. Chemical structures that are
commonly stored in databases, such as text, differ
significantly from other entities therefore the
different search modes too differ significantly,
however some matches can be drawn. The reason
for the existence of different databases is that each
of them have its own function, however, none of
them is perfectly a subset of any other. The
subsequent process for any chemical databases
using a specialized structural editor is to create a
search query, give a chemical structure or
substructure of a search compound. JME Editor
was the most widely used structural editor of this
kind but for the last couple of years or more have
started to phase out this technology12.
Consequently, the creators of chemical databases
opt for JavaScript-based editors that is the
recognizable technology of the future. So, the best
among the structural editors nowadays is Marvin
JS, which is widely used in the application of
Reaxys. The most exciting and commercially
available program for drawing chemical formulas
is Chem Draw, which is marketed by Cambridge
Soft. The most recent version of this editor
permits the user to search for the diagrams
directly in SciFinder13.
The commercial chemical databases of the
resource are the most popular and most widely
used web applications of Scopus, Reaxys,
SciFinder and Web of Science (WoS), in which
the above search technologies are possible and are
more closely related to this article. The chemical
databases are nowadays searched to give novel
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ideas for prime discovery. The comparison of the
search possibilities of Reaxys, SciFinder and Web
of Science sources were published in 2016 14, and
a comparison of two more chemically oriented
sources - Reaxys and SciFinder was published by
Jaroslav Silhanek15. In this paper, we will first
describe the types of databases used in chemistry
and the possibilities of the most important
commercial tools. The authors chose some of the
databases as the object of study on the assumption
that these databases might provide the most
informative and relevant results for a specific
query. As the main source of the selected database
for retrieving results from published journals,
books, patents, conference abstracts, and other
available relevant resources. After a quick
description of several existing databases, we will
also provide an overview of alternatives to freely
available chemical resources, which in some
cases, may replace the commercial resources. And
finally, we will conclude by highlighting the
weaknesses and shortcomings of the database as
well as recommend the ways for their best
possible utilization. The research criteria adopted
were based on qualitative and quantitative
characteristics of the database such as source,
citations, searching and special features by
analysing previous studies.
2. Experimental
The open Web compromises a rich pool of
various chemical data sources if the user knows
where to find out. It has been over many years
since some emerging chemical databases were
dominated by a handful of established players, the
field has practically opened up to a variety of
innovative newcomers. Although some of the
original databases are no longer active, it is
inspiring to see that several them continue to run
and even flourish. It is of course more likely that
still many more services will be created and some
of them will become irrelevant in the coming
years. The Internet now offers a varied range of
free online chemistry databases, and this list is
being continuously updated with new information
and new entries. The following list summarizes
some of the databases that are freely available for
the users.
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2.1. PubChem
PubChem is a public repository for information
on chemical substances and their biological
activities. It is regarded as the grandfather of all
free chemistry databases, which search over 8
million compounds by a variety of criteria and is
systematized as three linked databases viz.
PubChem Substance, PubChem Compound, and
PubChem Bioassay16. PubChem is a database of
chemical molecules and their activities against
biological assays. The National Center for
Biotechnology Information (NCBI) maintains its
system. PubChem can be freely accessed through
a web user interface where millions of compound
structures and descriptive datasets are freely
downloaded via FTP. PubChem contains the
descriptions of substance and small molecules
having lesser than 1000 atoms and 1000 bonds.
More than 350 database retailers add to the
developing PubChem database. PubChem have a
significant amount of literature-derived bioactivity
data of chemical substances which are manually
extracted from several thousands of scientific
articles by data contributors such as ChEMBL and
BindingDB and additionally, through integration
of data from Drug Bank, the Hazardous
Substances Data Bank and other databases17. The
databases of these databases complement to the
contents of PubChem.
2.2. Crystallography Open Database (COD)
Crystallography Open Database (COD) is an
open-access collection of crystal structures of
organic, inorganic, metal-organics compounds,
and minerals, excluding biopolymers. This
database is specifically designed to store
information about the structure of molecules and
crystals18. All data on this site have been placed in
the public domain by the contributors. The COD
can provide a link to CIF if there is a CIF
available somewhere in the internet. The
Crystallography Open Database has more than
360,000 entries and has various contributors, as
well as contains CIFs as prescribed by the
International Union of Crystallography19.
COD has a website
http://www.crystallography.net which provides
proficiencies for all registered users to deposit
published or unpublished crystallographic
structures as personal communications or pre-
publication depositions. Having such sort of a
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setup that enables extension of the COD database
by several users simultaneously. It also increases
the chances for growth of the COD database and
may be considered as one-step towards creating a
worldwide Internet-based collaborative platform
committed to the collection and curation of
structural knowledge. Each structure deposited
into the COD generate a unique seven-digit
number, called COD number, which identifies a
particular illustration of a structure determination.
In general, COD does not accept duplicate
structures.
2.3. PubMed
PubMed is a freely accessible web interface
(since 1997) designed to search for records
located primarily in the MEDLINE database of
references and abstracts. It comprises more than
28 million citations for biomedical literature from
MEDLINE, life science journals, and online
books20. Citations may include links to full-text
content from PubMed Central and publisher web
sites. PubMed also provides access to older
references even from the print form of Index
Medicus dating back to 1951 or earlier in addition
to MEDLINE. This bibliographic database is
indexed by journal entries and other primary
sources related to medicine. There is also
information about publications in the field of
medicinal chemistry or biochemistry. The
PubMed identifier (PMID) is the primary key
used in PubMed to identify the unknown in this
database. The tool provided in PubMed facilitates
saving searches, filtering search results saving sets
of references retrieved as part of a PubMed
search, configuring display formats of search
terms and the extensive range of further options.
PubMed records with recent increases in activity.
2.4. ZINC
ZINC is a commercially available free
database of compounds for virtual screening and
this database has brought virtual screening
libraries to a comprehensive range of structural
biologists and medicinal chemists. It contains
more than 35 million available compounds in
ready-to-dock, 3D formats21. Due to its structure-
based virtual screening, it has numerous
significant successes in recent years and is
nowadays a common technique in initial stage of
drug discovery in many of the pharmaceutical
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companies. ZINC can be easily used for download
using the website http://zinc.docking.org. It is
currently built from the catalogues of ten major
compound vendors in several common file
formats including SMILES, mol2, 3D SDF, and
DOCK flexi base format and the number of
molecules in ZINC is continuously growing. This
database has been designed in such a way that it
organizes data relationally so that it remains
compatible to attain the objectives of efficient
loading, incremental updates, querying, and data
subsetting. These steps make them fast and
efficient. Though exporting subsets of the
database can make them slow, but this problem
has been resolved by exporting the molecule
subsets from the database into ready-to-download
compressed files, and database-intensive work is
scheduled in batch mode. This totally bypasses the
relational database and subsets are downloaded
speedily once it is ready. The web-based interface
is fast as well as supports moderately complex
queries and users may search ZINC based on
several criteria. The ZINC server enables users to
upload and process their own molecules, as we
often come across molecules such as positive and
negative controls that we need to dock that are not
part of the existing database22. Henceforth, ZINC
is much useful for virtual screening by experts and
non-specialists equally and assist more
researchers to attempt computational ligand
discovery.
2.5. ChemSpider
ChemSpider is an open access chemical
structure database, which provide rapid text and
structure search access to over 67 million
structures from hundreds of data sources.
ChemSpider is one of the chemistry community’s
primary online public compound databases.
ChemSpider serves data for tens of thousands of
chemists every day and it lays the foundation for
many important international projects to integrate
chemistry and biological data, facilitate drug
discovery efforts and help to identify new
chemicals from under the ocean23. It is not just a
search engine based on terabytes of chemistry
data but also acts as a crowdsourcing community
for chemists those have contributed their data,
skills, and knowledge for the enhancement and
curation of the database. Therefore, it can be said
that ChemSpider seems like Wikipedia by
promising participation and contributions from the
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scientific community. ChemSpider can link open-
and closed-access chemistry journals,
environmental data, PubChem, Chemical Entities
of Biological Interest (ChEBI), chemical vendors,
Wikipedia, The Kyoto Encyclopedia of Genes and
Genomes (KEGG), and few other patent
databases24. These links allow a ChemSpider user
to collect information of their interest, such as
from where to buy a chemical, chemical toxicity,
metabolism data, and so on. Amassing this level
of related information through a usual search
engine like Google or Bing is a time-consuming
process. Additional features have been added to
each of the chemical structures within the
database, such as structure identifiers like
SMILES, InChI, IUPAC, and Index Names, as
well as many physico-chemical properties25.
ChemSpider also offers access to a series of
property prediction algorithms. The user can
access this database by browsing
http://www.chemspider.com/. The ChemSpider
homepage as it appears on the desktop has been
shown in Fig. 1. The provider of this service has
been the Royal Society of Chemistry (RSC) since
2009, which gives more value to other positive
and useful services.
Figure 1. ChemSpider homepage as on desktop.
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For the known compound, it provides
extensive information like all its possible names
and identifiers (both standard and nonstandard),
experimental and calculated physicochemical
properties, toxicity and biological activity data,
spectra (NMR, IC, MS, UV-vis), publications,
patents, etc. The information that is available
depends on what has been gained from the
original sources and the links to it are available.
The role of ChemSpider is to get information
about all the compounds available on the web at
one central location, make it easy to search and
standardize their structures and names. It also
improves the quality of chemical sources by using
automated control of the structure and manual
management of collaborating experts as well as
provides a platform for data input and storage.
Additionally, it tries to make it easy to access all
data using a web interface optimized for mobile
devices, mobile applications, and web services for
data capture. It does integrate data into the RSC
publication using the first links and use validated
chemical names to search in Google Scholar,
PubMed and RSC books, journals, and databases.
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2.6. Google Scholar
Google Scholar is a freely available web-based
search engine, available since 2004, that indexes
the full text or metadata of scholarly literature
through a range of publishing formats and
disciplines. The indexed resources include online
journals, conference papers, books, dissertations,
thesis, patents, and any other significant literature.
It is estimated that it contains approximately 389
million documents comprising articles, citations
and patents which makes it the world's largest
academic search engine in 2018 26. Google
Scholar has now become indispensable for
research and research dissemination that provides
a systematized and instant process for users to
build on through a sort of digital snowball for
literature retrieval. The reason for the excel of
Google can be attributed to its sophisticated
natural language processing. In addition to the
search, Google Scholar users are also able to
create a personal profile with a list of their own
publications and can generate census statistics and
H-indexes like that of Web of Science.
Nevertheless, if a user wishes to use a structured
query in accordance to the field values in the
bibliographic record or to find documents that
have not been issued, it is preferable to resort to
paid databases. The difficulties faced by the
Google Scholar users are that they are not aware
that when it is updated, includes old articles, as
well as no suggestions are provided for limiting
searches.
3. Results and Discussion
The three major commercial web database
applications that are widely used in the field of
chemistry are Scopus, Web of Science (WoS) and
SciFinder. All the three databases contain
extensive search options and are somehow
remarkably similar in their chemical content as
well as in their search mode, search effectiveness
and interface. They have periodically undergone
significant overhauling
and have intense competition between them.
This competition has led to improvements in the
services offered by them, which is, however,
advantageous for users. As these databases are
expensive, it is not feasible to have all these
databases, therefore the scientific libraries must
decide that which citation database will meet the
requests of the consumers more effectively.
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Despite of the similarities between them still there
are differences between them that are worth of a
detailed analysis.
3.1. Scopus
Scopus is the Elsevier’s largest abstract and
citation database of peer-reviewed literature,
which was launched in 2004. The literature covers
more than 49 million records including scientific
journals, conference proceedings, and books27.
Scopus offers a complete summary of the global
research output in the area of science,
engineering, medicine, humanities, and social
sciences. Scopus database is the leading
searchable citation and abstract source for
searching literature that is continuously expanding
and updating. Scopus offers smart tools that have
the sorting and refining features to track, analyze
and visualize research of more than 27 million
citations and abstracts dating back to 1960s28.
Researchers across the globe believe that use of
Scopus had positive influence on the research
finding as it is easy to use, saves time as well as
provides quality outcome. The content on Scopus
is derived from over 5,000 publishers, which is
reviewed by an independent Content Selection
and Advisory Board (CSAB) and then selected for
indexing in Scopus. The metadata that is provided
by publishers includes the following: authors
name, affiliations, document title, volume, issue,
pages, year, electronic identification (EID), source
title, citation count, document type and digital
object identifier (DOI). This metadata is
integrated to different websites and platforms,
which provides more precise search and enables
retrieval of scientific information. Scopus
provides International Standard Serial Number
(ISSN) for journals, conference series or book
series for series publication and International
Standard Book Number (ISBN) for one-time
conference or book publication29. The overall
view of the working pattern of Scopus is given in
Fig. 2.
However, the coverage of a journal by Scopus
may be discontinued for a certain period i.e. it has
breaks for some journals whereas for some
journals Scopus makes a partial coverage. Several
studies can be found in the literature making
detailed descriptions of the main features of
Scopus and comparing the databases with the aim
of assessing the number of citations obtained by a
particular set of documents in each of them.
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Studies have analyzed the set of journals covered
by each database as well as their interface
accessibility and usability compared with Scopus,
from the point of view of the number of items
included, and of testing the breadth of coverage.
The rankings from Scopus and WoS match at the
top and the bottom but deviate considerably in the
middle positions30. If the user is aware with search
devices such as drop-down boxes and check
boxes, even for the beginner Scopus is easy to
Figure 2. Working pattern of Scopus.
3.2. Web of Science
Web of Science is an ideal place to search the
citation universe across subjects and across the
world as it provides an access to the most reliable,
integrated, multidisciplinary research that is
connected through linked content citation metrics
from multiple sources within a single interface31.
As Web of Science adheres to a strict evaluation
process, it assures that only the most influential,
relevant, and credible information is included. The
selection is made based on impact evaluations i.e.
Impact factor (IF) that is a measure reflecting the
yearly average number of citations to recent
articles published in that journal and it includes
open-access journals. Therefore, it allows the user
to uncover the subsequent vast idea quicker. WoS
connects the complete search as well as discover
the process through Multidisciplinary Content;
Subject Specific Content; Emerging Trends;
Analysis Tools and Research Data. WoS precisely
indexes the utmost significant literature in the
world and has become the standard for research
discovery and analytics. WoS links publications
and researchers through citations and organized
indexing in curated databases across every
discipline. It uses cited reference search to track
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navigate. Scopus have some extraordinary
features such as: it allows the user to go both
forwards and backwards in time by linking to both
citing and cited documents; it can link to the
publisher's web site to view the document; citation
accuracy is so accurate that 99% of citing
references and citing articles matched exactly; can
work in all the common web browsers like
Chrome, Internet explorer or Mozilla.
past research and monitor current developments
for around 100 years of indexed content including
59 million records as early as 1898 32. WoS were
originally created by the Institute for Scientific
Information (ISI) and now is maintained by
Clarivate Analytics. WoS enables the user to
acquire, analyze, and disseminate database
information in a timely manner and is possible
due to the creation of a common vocabulary,
called ontology, for varied search terms and
varied data. Furthermore, these search terms
generated relate information across categories.
WoS platform provides access where the user can
search individually or through a combination of
topic, title, author or author ID, editor, conference,
language, journal title, digital object identifier
(DOI), year published, organization, address,
document type, funding agency, grant number,
accession number, and PubMed ID33. The Web of
Science Core Collection, as illustrated in Fig. 3,
consists of the following six online databases:
Science Citation Index Expanded; Social Sciences
Citation Index; Arts & Humanities Citation Index;
Emerging Sources Citation Index; Book Citation
Index and Conference Proceedings Citation Index.
Apart from the seven citation indices listed,
additionally two chemistry databases, Index
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Chemicus and Current Chemical Reactions permit
the creation of structure drawings, consequently
allowing users to locate chemical compounds and
reactions.
Key features of Data Citation Index (DCI) on
WoS is to search directly through millions of
records from hundreds of evaluated data
repositories in the Sciences, Social Sciences, and
Humanities34. Each DCI record links directly to
the repository so that users can quickly access the
associated research data. Citations to data sets are
indexed so that the user can measure their impact
as well as track their influence. The Data Citation
Index offers a single point of access to research
data from repositories across disciplines
throughout the world. In this index, descriptive
records are generated for data objects and linked
to literature articles in the Web of Science. As
data citation practices increase, the resource aims
Figure 3. The Web of Science Core Collection.
3.3. SciFinder
SciFinder was launched by Chemical Abstract
Service (CAS) in 1995 as a desktop application
tool for Medals of Chemical Literature35. Today's
application provides access to some databases
produced by CAS, as well as to the freely
available MEDLINE bibliographic database.
SciFinder is a sophisticated search interface to six
basic chemical related databases. CAS itself
produces five of these databases. SciFinder
Scholar is designed so infrequent searchers can
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to provide a distinct picture of the full impact of
research output, and act as an important tool for
data attribution and detection. WoS has the most
advanced features for citation analysis. It allows
H-index to be honored that is now extensively
used to assess the quality of the scholar and is able
to search for multi-field quotes with respect to
other databases. The newer WoS features provide
search by the grant agency or the grant number. It
is also possible to export the found export logs in
various formats to a file or a web-based version of
EndNote's personal bibliographic database. For
subsequent import into another bibliographic
database, it is appropriate to use the RIS
structured export scheme, which is a recognized
standard for these purposes. Controlling WoS is
the easiest to learn with the help of a video
tutorial, which are available to foreign operators.
explore the chemical literature, thereby
eliminating the need to learn the intricacies of
searching CAS. SciFinder offers easy, convenient,
and prompt access to CAS REGISTRY, the
standard for substance information, proposing
more substances than any other single-source tool
including organic and inorganic molecules, DNA,
RNA, proteins, polymers and Markush
structures36. On daily basis CAS scientists gather
and investigate published scientific literature
across the globe, creating the best quality and
most up-to-date collection of scientific
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information in the world. Covering progresses in
chemistry and linked sciences for the last 150
years, the CAS content pool empowers
researchers, and information professionals with
instant access to the trustworthy information
required to catalyze innovation. SciFinder offer a
direct search through the below mentioned
database:
3.3.1. CAplus
The main Chemical Abstracts literature
database of over 23 million references. It is a
bibliographic database, which contains data from
the most important chemistry journals for the
CAS Source Index (CASSI), is available free of
charge, where the user can search by CODEN,
ISBN, ISSN, and naming or abbreviations for all
sources used by CAS since 1907 37. The
bibliographic records from this database are
displayed in the SciFinder interface for relevant
references to other CAS databases, and in most
cases, references to the full texts of the document
are also found.
3.3.2. CAS REGISTRY
It is a substance database containing
information about all the compounds that CAS
has ever been abstracted from the literature. It has
a pool of more than 27 million organic and
inorganic substances and 57 million bio
sequences. Any previously unrecorded compound
that is added to the database is assigned the new
CAS Registry Number (CAS RN), which is a very
wide-ranging identifier of chemical compounds,
often used in chemical vendor catalogues38. For
the most common chemicals, it is possible to
search CAS RN by name of the compound or to
find the name in a freely accessible web
application operated by CAS - Common
Chemistry39. If the user applies some forms and a
structural editor from the SUBSTANCES section
of the SciFinder interface, the results from the
database will be displayed, and in each record, the
user will be able to find the relevant links to the
other CAS databases, including the CAS
REGISTERS. Every day about 15,000 new
compounds are added to the database. CAS
REGISTRY serves as a universal standard for
chemists worldwide.
65
Review
3.3.3. CASREACT
It is a chemical information database that
provides access to over 10 million reactions from
the journal literature and patents. Most of the
reactions are from the publications dating back to
1985, but the records published in 1840 can also
be found40. If the SciFinder interface is used in the
REACTIONS section, which allows search
only according to data entered in the structural
editor, and the records from this database is
shown. At present, the CASREACT database has
more than 83 million records, and each day adds
about 30,000 new responses.
3.3.4. CHEMCATS
It is a Supplier Chemicals Database, which
lists suppliers of commercially available
chemicals worldwide. For each commercially
available compound, a link to its vendor that leads
to this database is available41. However, only
those suppliers who joins CAS CHEMCATS
program are able to find it. Nevertheless, it is
often possible to find a trusted supplier with a
distinctly more favorable price than the usual
suppliers. Naturally, the current price of a
chemical is often quite different from what is
reported in SciFinder.
3.3.5. CHEMLIST
It is a regulatory chemicals database. It
includes chemicals that appear on a list of
regulated chemicals (toxic, hazardous, etc.). If a
compound is found in the CAS REGISTRY
database, it is also contained in the CHEMLIST
database. The appropriate links can be found in
the compound record in the REGULATORY
INFORMATION section42. Currently, this
database contains more than 348,000 entries, and
about 50 new substances are added each week that
are accumulated from the extensive group of
national and international regulatory lists and
inventories.
4. Conclusions
The dimension of almost all chemical
databases has increased manifold in the last many
years so the search engines must be equally more
powerful. The outline of this research is the
usefulness of the databases for teaching, learning,
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and research as each chemical record retains the
links to the original source of the material, thereby
associating a micro attribution and these links let a
database user source information of particular
interest. Each of the commonly used chemical
databases presented here has at least some overlap
with each of the remaining ones, which means
that each of these databases appears to have its
own “niche”. The user, looking for a variety
would like to give attention to each of them.
These databases thus seem to be a valuable
resource to the chemical community as they offer
a large collection of compounds, either with
related sample availability or with a diverse and
unique structure set. As all the investigated
databases developed over the years, the detailed
results of these databases essentially signify a
snapshot in time. The description reported here
may give a useful overview relative to some of the
most important large chemical databases
available. In PubChem, unique chemical
structures are extracted from the Substance
database and stored in the Compound database
that provides an accumulated interpretation of
information for a given chemical structure. COD
database establishes a worldwide Internet-based
collaborative platform committed to the collection
and curation of structural knowledge. PubMed
provided a general description of PubMed
including its content and unique characteristics.
ChemSpider provides the variety of information
of a given compound including physical and
chemical properties, molecular structure, synthetic
methods, spectral data, and systematic
nomenclature for millions of compounds in a
single Web site. The ZINC database provides 3D
molecules in several formats compatible with
most docking programs. Google Scholar helps to
identify the collection of publications for a
specific research topic. There is a high association
between WoS and Scopus databases that allows
searching and sorting the queries by anticipated
parameters such as first author, citation, and
institution, etc. regarding impact factor and h-
index. SciFinder meets its goal of effectively
exploring the scientific literature and the search
results are mostly truly relevant and often
astonishingly inclusive regardless of the level of
complexity or syntax of the query. The database
that ought to be used depends on the user and
desired information. Therefore, the user must
investigate the up-to-date condition of the specific
database before establishing a decision of
66
Review
acquisition and usage of any of the databases
presented here, as there may be changes in scope,
configuration, vendor, etc. Libraries willing to
subscribe the database should make their choice
based on the needs of the library.
5. Acknowledgment
The author is thankful to Jubail Industrial
College for providing institutional access to the
commercial websites for downloading the
research articles.
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